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In-Silico Structure Database (LMISSD)

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Common Name

TG(18:2(9E,12E)/29:0/10:0)

Systematic Name

1-(9E,12E-octadecadienoyl)-2-nonacosanoyl-3-decanoyl-sn-glycerol

LM ID

LMGL0301DEE1

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

928.845890

Formula

C₆₀H₁₁₂O₆

Predict MS/MS spectrum ([M+NH4]+)

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MDLMOL SDF CSV TSV PNG

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)

NTLZLGXSBBWUPN-NFMOPMLJSA-N

InChi (Click to copy)

InChI=1S/C60H112O6/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-15-12-9-6-3)56-65-59(62)53-50-47-44-41-39-37-35-23-21-19-17-14-11-8-5-2/h17,19,23,35,57H,4-16,18,20-22,24-34,36-56H2,1-3H3/b19-17+,35-23+/t57-/m0/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C/C/C=C/CCCCC)=O